Version2.4 2021-05-28T20:39:13Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)c2nnc(n2CCC(=O)[O-])SCC(=O)N(CCC(=O)N)c3ccccc3 C13246109 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)c2nnc(n2CCC(=O)[O-])SCC(=O)N(CCC(=O)N)c3ccccc3 C01[X(C23H24N5O4S1)] 165 C1 547 [O-]C(=O)CCn1c(SCC(=O)N(c2ccccc2)CCC(=O)N)nnc1c1cccc(c1)C [O-]C(=O)CCn1c(SCC(=O)N(c2ccccc2)CCC(=O)N)nnc1c1cccc(c1)C Cc1cccc(c1)c2nnc(SCC(=O)N(CCC(N)=O)c3ccccc3)n2CCC([O-])=O InChIKey=BARVTJLZRQQMGX-UHFFFAOYSA-M InChI=1S/C23H25N5O4S/c1-16-6-5-7-17(14-16)22-25-26-23(28(22)13-11-21(31)32)33-15-20(30)27(12-10-19(24)29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H2,24,29)(H,31,32)/p-1 InChI=1/C23H25N5O4S/c1-16-6-5-7-17(14-16)22-25-26-23(28(22)13-11-21(31)32)33-15-20(30)27(12-10-19(24)29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H2,24,29)(H,31,32)/p-1/fC23H24N5O4S/h24H2/q-1 Cc1cccc(c1)c2nnc(n2CCC(=O)[O-])SCC(=O)N(CCC(=O)N)c3ccccc3 C01[X(C23H24N5O4S1)] 165 C01 547 [O-]C(=O)CCn1c(SCC(=O)N(c2ccccc2)CCC(=O)N)nnc1c1cccc(c1)C NC(=O)CCN([C]1[CH][CH][CH][CH][CH]1)C(=O)CS[C]1[N][N][C]([N]1CC[C]([O])=O)[C]1[CH][CH][CH][C]([CH]1)C C[C]1[CH][CH][CH][C]([CH]1)[C]2[N][N][C](SCC(=O)N(CCC(N)=O)[C]3[CH][CH][CH][CH][CH]3)N2CCC([O])=O InChIKey=RVAPRLCCUIGUCX-UHFFFAOYSA-N InChI=1S/C23H24N5O4S/c1-16-6-5-7-17(14-16)22-25-26-23(28(22)13-11-21(31)32)33-15-20(30)27(12-10-19(24)29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H2,24,29) InChI=1/C23H24N5O4S/c1-16-6-5-7-17(14-16)22-25-26-23(28(22)13-11-21(31)32)33-15-20(30)27(12-10-19(24)29)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3,(H2,24,29)/f/h24H2 3330.9538622628 -1854.2243456 1-A 24040.4448 123 424 547 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.88138 -20.48558 -20.46010 -20.31249 -20.30831 -15.54815 -15.53090 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1442.01 1446.79 1464.83 1483.88 1487.33 1513.00 1542.83 1550.25 1554.01 1572.28 1579.11 1584.39 1587.49 1616.44 1620.80 1623.17 1654.56 1656.68 1669.08 1679.03 1689.14 1695.27 1711.44 1745.81 1752.16 1778.72 1800.06 1837.04 1860.51 1870.63 1877.94 1893.45 1903.25 1911.56 1927.67 1968.65 2004.19 2005.62 2010.45 2044.90 2077.69 2107.18 2125.10 2144.81 2153.57 2174.02 2190.73 2200.94 2230.86 2233.92 2250.33 2264.33 2297.50 2304.72 2323.97 2348.64 2349.91 2352.54 2357.56 2374.01 2385.90 2403.94 2411.47 2433.22 2468.99 2567.93 2585.26 2598.75 2604.11 2612.80 2744.11 2750.06 2830.80 4593.47 4598.10 4659.01 4677.21 4684.67 4708.06 4709.61 4710.72 4723.58 4752.92 4785.80 4796.13 4800.43 4835.19 4847.17 4859.22 4862.31 4867.29 4871.51 4883.42 4890.21 4910.04 5472.95 5674.23 0.483573 0.513542 0.514486 0.414025 -1853.740772 -1853.710804 -1853.709860 -1853.810321 3.369478D-04 MUNgauss RevisionA2.1 retrievium 28-May-2021 DUDE Cc1cccc(c1)c2nnc(n2CCC(=O)[O-])SCC(=O)N(CCC(=O)N)c3ccccc3 C13246109 RHF 6-31G(d) (6D,10F) C1 466.154901 |X|Y|Z| 134.947143 71.208046 27.546748 64.207787 21 6 7 16 16 4 1 |36.858105| |12.599228|36.858105| |7.548255|13.658519|36.858105| |5.023566|7.917417|13.824991|36.858105| |4.417683|6.803033|7.905032|13.696950|36.858105| |4.990139|7.843989|6.849466|7.942070|13.726323|36.858105| |7.560652|13.796869|7.988370|6.927048|7.927670|13.607177|36.858105| |3.835170|5.084591|4.469411|5.020927|7.497346|12.835206|7.765413|36.858105| |3.703088|4.531390|3.795442|3.963535|5.179576|7.837978|6.716116|14.752434|53.358707| |2.942878|3.444094|3.031367|3.215320|4.079919|5.332838|4.585045|8.872835|19.102914|53.358707| |2.723924|3.252741|2.990271|3.306874|4.326758|5.301729|4.211905|8.922278|12.212240|20.161097|36.858105| |3.053170|3.847791|3.620506|4.211218|6.045492|7.428869|5.108837|13.922813|11.908734|11.882003|14.088665|53.358707| |2.734007|3.427433|3.448177|4.223111|5.936164|5.893901|4.182131|7.393377|7.170564|7.202686|7.551293|17.603661|36.858105| |2.456049|3.032647|3.153496|3.925560|5.239534|4.771617|3.534797|5.483149|5.820146|5.891154|5.688227|10.309126|12.465583|36.858105| |2.310583|2.828749|3.082674|3.929875|4.833364|4.022227|3.120291|4.115675|4.500331|4.415877|3.944865|6.767211|7.423791|12.209565|36.858105| |2.530146|3.155915|3.569413|4.769536|5.745199|4.404014|3.403129|4.171336|4.459241|4.210249|3.651661|6.457040|6.836736|8.074622|15.358680|73.516695| |2.024738|2.412422|2.612458|3.208376|3.737891|3.226979|2.617520|3.330899|3.825207|3.836173|3.359054|5.358327|5.301821|8.058246|15.566235|15.168242|73.516695| |2.182622|2.516688|2.382416|2.625615|3.243856|3.626617|3.045674|4.948611|6.742516|9.535528|10.797588|9.442131|5.948177|5.081515|3.683943|5.812168|5.911134|388.023441| |2.058745|2.295862|2.125743|2.261878|2.694838|3.079067|2.752403|4.049993|6.206900|9.188766|7.128816|6.491007|3.936294|3.529859|2.765161|4.499482|4.552517|74.753157|36.858105| |1.771465|1.946265|1.829060|1.941242|2.256612|2.494718|2.263872|3.093648|4.556894|5.980633|4.690279|4.877319|3.213110|2.998067|2.454001|3.976897|4.160988|49.683911|12.578059|36.858105| |1.672797|1.844683|1.758740|1.884122|2.182716|2.359862|2.121611|2.872534|4.067497|5.125994|4.234665|4.631519|3.219370|3.049481|2.532452|4.059832|4.358811|47.436168|7.983155|15.799380|73.516695| |1.657970|1.790591|1.675095|1.753136|2.002109|2.212803|2.057603|2.672866|4.007941|5.057412|3.717526|4.024872|2.649790|2.503205|2.103972|3.453757|3.592857|33.830223|7.765587|14.002861|15.172628|53.358707| |1.473111|1.579897|1.493672|1.562452|1.759833|1.908953|1.784135|2.242305|3.282232|3.959213|2.959777|3.361206|2.291330|2.202959|1.901970|3.124308|3.300356|26.479048|5.022903|7.916846|12.765273|17.736205|36.858105| |1.414078|1.509192|1.429340|1.490585|1.667275|1.800829|1.692881|2.089307|3.019379|3.574373|2.697761|3.130721|2.168370|2.052364|1.801825|2.990058|3.122980|23.876907|4.211329|6.055617|10.956742|10.306065|12.323966|36.858105| |1.301546|1.390388|1.331620|1.395325|1.550807|1.648436|1.543583|1.884401|2.669617|3.096515|2.380356|2.837301|2.018823|1.941891|1.735510|2.870069|3.050186|21.043048|3.408023|4.625617|9.303655|6.929143|7.496922|12.535832|36.858105| |1.207910|1.281596|1.229776|1.282802|1.412962|1.495209|1.410915|1.687320|2.387629|2.724076|2.073342|2.508742|1.791040|1.732387|1.568274|2.608744|2.767012|17.740580|2.829510|3.622200|7.011871|5.484490|5.603897|7.960411|15.848067|73.516695| |1.325080|1.428246|1.378032|1.457771|1.628515|1.716260|1.587282|1.966472|2.742868|3.186533|2.515351|3.016291|2.188491|2.120903|1.897343|3.106805|3.359935|23.004725|3.524201|4.795805|10.788630|6.437904|6.195506|7.909530|14.115670|15.074874|53.358707| |1.719460|1.835324|1.693811|1.748380|1.984261|2.226633|2.113158|2.678682|4.158824|5.202668|3.570564|3.877460|2.483831|2.331891|1.967104|3.271818|3.331224|29.144627|6.669636|7.729412|9.525230|18.139627|7.649218|5.499451|3.922716|5.946114|4.845519|36.858105| |1.705380|1.814309|1.675774|1.725454|1.948746|2.179719|2.078361|2.595170|4.060613|4.956239|3.328330|3.680677|2.351915|2.261312|1.911866|3.173116|3.253666|25.858606|5.414405|5.677989|7.641786|10.632190|5.756868|4.175936|3.268648|5.139097|4.116783|13.729066|36.858105| |1.722504|1.804498|1.651766|1.677099|1.871908|2.105549|2.053007|2.460527|3.904309|4.576026|2.973530|3.376497|2.146251|2.056932|1.760815|2.959415|2.985238|21.719037|4.214563|4.133331|5.900012|6.992635|4.194247|3.366134|2.723378|4.416190|3.421591|7.930324|13.758768|36.858105| |1.754711|1.814622|1.644788|1.651374|1.830757|2.075755|2.060109|2.404615|3.840496|4.423312|2.836644|3.254219|2.062920|1.939725|1.674400|2.848396|2.820149|20.285603|3.863643|3.729222|5.400706|6.166554|3.765548|3.244456|2.602891|4.258273|3.235531|6.863227|7.936674|13.747848|36.858105| |1.769367|1.834859|1.661158|1.670741|1.859254|2.115073|2.092961|2.469168|3.920836|4.592630|2.980217|3.385851|2.149087|1.982824|1.710433|2.917932|2.869144|21.747230|4.247475|4.164088|5.954693|6.985884|4.173273|3.760868|2.899155|4.685292|3.555082|7.930119|6.878207|7.944926|13.755871|36.858105| |1.750659|1.844998|1.685436|1.718385|1.934304|2.190061|2.119617|2.605014|4.078600|4.976567|3.337373|3.692473|2.355510|2.163771|1.847752|3.121969|3.104798|25.905415|5.484565|5.759449|7.762963|10.612454|5.705142|5.015684|3.587631|5.579346|4.356698|13.734834|7.939702|6.877779|7.936234|13.750176|36.858105| |17.527565|8.825554|6.698680|4.594830|3.957850|4.278004|5.883114|3.381486|4.490794|3.640060|2.478748|3.738922|2.486776|2.297235|2.179834|4.212336|3.436312|14.348400|1.917011|1.663808|2.796027|2.133373|1.400124|1.338630|1.236420|2.047283|1.711274|1.628810|1.631847|1.656631|1.678930|1.675033|1.649261|0.500000| |17.573368|8.835753|5.565433|4.176344|3.957384|4.736718|7.262262|3.881635|5.373995|4.249997|2.809396|4.171405|2.672798|2.377606|2.195643|4.201747|3.437690|15.923375|2.156234|1.844670|3.066948|2.364627|1.534566|1.472202|1.344550|2.217141|1.851934|1.822227|1.806418|1.841039|1.895104|1.912618|1.873702|0.301789|0.500000| |17.526975|8.822902|6.707192|4.598126|3.957196|4.276816|5.880517|3.374320|4.381148|3.596339|2.490719|3.794272|2.561095|2.292548|2.195604|4.314809|3.435891|14.507840|1.918454|1.669844|2.823413|2.129327|1.400482|1.356175|1.254034|2.074778|1.738617|1.613702|1.589267|1.600896|1.637955|1.664106|1.650928|0.302247|0.301667|0.500000| |7.003512|8.885732|17.676569|8.940217|5.630701|4.936644|5.663742|3.567508|4.271370|3.527492|2.557983|4.099552|2.925307|2.733961|2.739337|5.618127|4.222737|14.945614|1.897767|1.657629|2.845352|2.083281|1.377430|1.323232|1.239136|2.045288|1.742109|1.548460|1.535430|1.519921|1.516707|1.528690|1.544345|0.190012|0.140358|0.190613|0.500000| |4.090920|5.631227|8.925871|17.721014|8.960699|5.661507|4.980355|4.086602|4.510106|3.818286|2.933293|4.985039|3.872459|3.778915|4.050291|9.063352|5.956714|17.218248|2.079608|1.814624|3.163701|2.234392|1.478090|1.413781|1.335183|2.189283|1.906039|1.625611|1.606036|1.556343|1.526723|1.542905|1.591157|0.108016|0.095957|0.108160|0.215142|0.500000| |3.538655|4.920443|5.670258|9.016849|17.758654|8.783954|5.606003|6.727866|6.375030|5.387101|4.448358|8.719969|7.309445|6.944041|6.614896|14.691049|8.410513|24.516482|2.757432|2.327601|4.060021|2.777652|1.801811|1.704220|1.597287|2.579668|2.306078|1.991026|1.951269|1.850453|1.792196|1.822030|1.917865|0.090277|0.090054|0.090335|0.124885|0.220452|0.500000| |6.998569|8.942217|5.664135|4.982690|5.659178|8.942248|17.749658|7.325328|10.428131|6.864535|4.321475|6.625657|3.820722|3.214773|2.791168|5.269029|4.240744|22.054248|2.912222|2.368634|3.885093|2.956853|1.865793|1.768278|1.594631|2.589429|2.212763|2.268904|2.228589|2.226317|2.263306|2.304391|2.306645|0.152243|0.222901|0.152045|0.124256|0.108035|0.123572|0.500000| |2.968012|3.815862|3.957194|5.044114|7.262721|6.563377|4.564356|6.962858|6.573732|6.134612|5.738028|12.496411|17.730026|8.881512|7.334374|14.647495|8.987167|32.413242|3.307715|2.765435|4.918219|3.186904|2.052657|1.968092|1.842149|2.935282|2.698254|2.224956|2.112912|1.959629|1.906486|1.986564|2.146677|0.074119|0.079074|0.078107|0.092126|0.128160|0.257244|0.111218|0.500000| |2.458729|2.978896|2.966503|3.494703|4.543815|4.622967|3.557950|5.737677|6.197262|6.666677|7.103585|12.561382|17.587050|8.786984|6.234081|10.049513|8.690101|48.060090|4.186259|3.489618|6.395406|3.829053|2.443274|2.346199|2.193428|3.429087|3.280099|2.575421|2.385476|2.149033|2.073228|2.193126|2.446156|0.062151|0.067490|0.064916|0.071525|0.090610|0.146331|0.093266|0.304995|0.500000| |2.193527|2.632330|2.692036|3.220401|4.080308|3.903667|3.045923|4.624581|5.293243|5.697451|5.570790|8.672644|8.767431|17.585865|8.719104|10.464201|13.581149|40.766603|3.834928|3.325466|6.151093|3.708313|2.405265|2.218426|2.112459|3.324448|3.184991|2.480656|2.400813|2.144319|1.996936|2.041293|2.258615|0.057371|0.059693|0.057066|0.065970|0.086561|0.138768|0.079225|0.175365|0.220857|0.500000| |2.612615|3.265867|3.398229|4.269488|5.831528|5.272195|3.832154|5.962787|6.318327|6.145819|5.590904|10.027929|8.882912|17.502799|8.892263|12.193166|11.753247|32.894994|3.430613|2.874966|5.070840|3.328689|2.139877|1.968508|1.849691|2.949368|2.714615|2.323628|2.298798|2.113116|1.980652|1.995596|2.149519|0.068572|0.070022|0.066593|0.081023|0.112647|0.214389|0.095775|0.199204|0.175392|0.303095|0.500000| |2.154695|2.378899|2.166174|2.269596|2.685646|3.136214|2.872003|4.116283|6.540562|9.688384|6.770950|6.309572|3.735982|3.225575|2.581019|4.302879|4.204244|56.357194|17.628035|8.883366|11.049429|9.344157|4.588891|4.092136|3.243771|4.852825|4.440477|6.709980|5.177789|4.272814|4.178321|4.864497|6.352077|0.055241|0.063482|0.055884|0.053676|0.057472|0.074824|0.086327|0.089817|0.110152|0.093927|0.087262|0.500000| |2.098283|2.335680|2.153005|2.281666|2.714432|3.120169|2.805870|4.103684|6.543606|9.758661|6.778593|6.281040|3.721119|3.461607|2.702915|4.390870|4.464325|56.405000|17.647128|8.861488|10.855929|9.546655|4.646849|3.734134|3.070026|4.639619|4.255353|6.897863|6.388714|4.900758|4.248744|4.386605|5.357039|0.054737|0.061214|0.053743|0.053355|0.058106|0.076658|0.082886|0.087431|0.104941|0.103822|0.097070|0.305952|0.500000| |1.417048|1.507476|1.422596|1.478331|1.651856|1.791569|1.692021|2.081336|3.068961|3.640141|2.660854|3.060259|2.077484|2.011030|1.750969|2.891984|3.043646|22.680896|4.234865|5.828766|9.205647|12.579514|17.637439|8.784457|6.144786|9.274676|6.688332|7.569952|6.278262|4.631530|4.082592|4.384538|5.702750|0.037597|0.041104|0.037391|0.036587|0.038871|0.046717|0.049308|0.052176|0.060677|0.060436|0.054886|0.110340|0.114860|0.500000| |1.436964|1.550124|1.478429|1.558533|1.757604|1.885125|1.744870|2.207386|3.182460|3.815493|2.917264|3.347983|2.322500|2.277774|1.970260|3.201196|3.458245|26.713506|4.742221|7.409607|13.776651|12.556322|17.641305|8.775096|7.456858|9.863749|9.571088|5.846952|4.961830|3.691412|3.246070|3.460176|4.439678|0.038049|0.041302|0.037944|0.037899|0.041182|0.050454|0.050194|0.057450|0.068902|0.070175|0.061244|0.114836|0.123435|0.303583|0.500000| |1.496626|1.603903|1.515040|1.582529|1.780214|1.932801|1.810345|2.261446|3.260031|3.898208|2.975058|3.423764|2.366858|2.197000|1.917301|3.190443|3.294613|26.871199|4.729541|6.806703|12.523492|10.202221|8.824334|17.597664|8.964046|10.854134|9.999775|5.411289|3.981061|3.246493|3.196755|3.809073|5.191864|0.039104|0.043324|0.039933|0.038813|0.041556|0.050535|0.052608|0.059535|0.072153|0.065768|0.057984|0.131161|0.110666|0.177742|0.191914|0.500000| |1.369891|1.448605|1.366916|1.414086|1.569416|1.699009|1.616445|1.951807|2.839285|3.313326|2.451681|2.874084|1.980021|1.869194|1.654357|2.769882|2.861140|20.803946|3.657357|4.816916|8.283724|8.391715|8.731958|17.616170|9.000456|13.492946|7.890064|5.217034|4.028093|3.382460|3.363945|3.970423|5.156052|0.036077|0.039769|0.036564|0.035282|0.037231|0.044242|0.047137|0.050466|0.058952|0.055458|0.050151|0.102227|0.092469|0.226390|0.176834|0.301375|0.500000| |1.413141|1.535070|1.480636|1.575677|1.777319|1.877581|1.719281|2.179073|3.030851|3.575101|2.872876|3.399281|2.468278|2.385448|2.102762|3.414068|3.711747|27.515039|4.165913|5.942036|15.154676|7.327064|6.554962|7.482621|9.280958|10.805397|25.981006|3.858342|3.238036|2.644661|2.480090|2.727492|3.394511|0.037140|0.040276|0.037731|0.038002|0.041942|0.051614|0.048844|0.061288|0.076327|0.073988|0.061839|0.104194|0.099967|0.136693|0.213558|0.214490|0.147924|0.500000| |1.254572|1.350933|1.311641|1.389636|1.543423|1.611307|1.490573|1.825715|2.524356|2.890814|2.286937|2.791774|2.053761|2.013985|1.828594|2.992843|3.271097|20.515751|3.037625|3.922148|8.613511|5.232189|4.830146|5.726741|9.426615|13.621233|26.070795|3.028716|2.657179|2.250727|2.128232|2.305161|2.748600|0.033160|0.035640|0.033679|0.033973|0.037291|0.044746|0.042177|0.052011|0.062624|0.061739|0.052549|0.078260|0.076235|0.113587|0.154091|0.148521|0.128681|0.307870|0.500000| |1.656471|1.774688|1.655918|1.719520|1.945253|2.149264|2.025007|2.551932|3.923192|4.759511|3.283967|3.661701|2.370879|2.332931|1.968685|3.232106|3.382078|26.039870|5.196916|5.602243|7.821296|9.804566|5.692734|3.972555|3.245975|5.101995|4.181643|8.938390|17.718739|8.894949|5.639572|4.954860|5.653035|0.044248|0.048321|0.042836|0.042178|0.044705|0.054617|0.059554|0.058752|0.066553|0.069730|0.066163|0.128723|0.175402|0.171132|0.148050|0.103524|0.103397|0.091925|0.075704|0.500000| |1.684870|1.758688|1.615583|1.637270|1.815448|2.027588|1.984096|2.336425|3.682341|4.201312|2.738989|3.173716|2.030924|1.975636|1.702543|2.861430|2.899325|19.667408|3.615754|3.517438|5.198941|5.674332|3.572739|2.905471|2.437019|4.005829|3.097445|5.645729|8.931624|17.721892|8.908809|5.647369|4.954858|0.045413|0.049883|0.043368|0.041451|0.042326|0.049822|0.059462|0.051736|0.055918|0.057078|0.056952|0.099667|0.117892|0.109654|0.090838|0.077442|0.080812|0.066200|0.057429|0.214718|0.500000| 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